We introduce a response function formalism that enables smaller number of parameters than that defined in standard coupled cluster response theory. This is essential in the development of reduced scaling methods. The formalism is general and it applies to all pararneterizations at all levels of the coupled cluster hierarchy. We show that to achieve physically reasonable results the parameterization must fulfill certain criteria. The linear response functions are derived and discussed in the context of optimized virtual orbitals and Cholesky decomposition of the cluster amplitudes. © 2008 Wiley Periodicals, Inc.

Coupled cluster response theory in parameter subspaces

Koch, Henrik
2009

Abstract

We introduce a response function formalism that enables smaller number of parameters than that defined in standard coupled cluster response theory. This is essential in the development of reduced scaling methods. The formalism is general and it applies to all pararneterizations at all levels of the coupled cluster hierarchy. We show that to achieve physically reasonable results the parameterization must fulfill certain criteria. The linear response functions are derived and discussed in the context of optimized virtual orbitals and Cholesky decomposition of the cluster amplitudes. © 2008 Wiley Periodicals, Inc.
Cholesky; Coupled cluster; Optimized virtual orbitals; Response theory; Subspace; Physical and Theoretical Chemistry; Condensed Matter Physics; Atomic and Molecular Physics, and Optics
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/69767
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